methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate

C19H24N4O5S — CID 9309896

IUPACmethyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C19H24N4O5S/c1-11(15(25)21-17(27)22-19(2,3)4)29-18-20-13-9-7-6-8-12(13)16(26)23(18)10-14(24)28-5/h6-9,11H,10H2,1-5H3,(H2,21,22,25,27)/t11-/m1/s1
InChIKeyXHPFXUJJUMGDMO-LLVKDONJSA-N
MW420.49 g/mol
LogP1.67
Rot. Bonds5

About methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate

methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate (PubChem CID 9309896) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
PubChem CID9309896
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Namemethyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C19H24N4O5S/c1-11(15(25)21-17(27)22-19(2,3)4)29-18-20-13-9-7-6-8-12(13)16(26)23(18)10-14(24)28-5/h6-9,11H,10H2,1-5H3,(H2,21,22,25,27)/t11-/m1/s1
InChIKeyXHPFXUJJUMGDMO-LLVKDONJSA-N
XLogP1.67
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate
CID 9309898
methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309881
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide
CID 8727316
methyl 2-[2-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647638
methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 27977319
methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309890
N-carbamoyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3994935
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
N-tert-butyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 84880650
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
(2R)-N-carbamoyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7465805
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 9000552

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate (CID 9309896) is methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The InChIKey is XHPFXUJJUMGDMO-LLVKDONJSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-11(15(25)21-17(27)22-19(2,3)4)29-18-20-13-9-7-6-8-12(13)16(26)23(18)10-14(24)28-5/h6-9,11H,10H2,1-5H3,(H2,21,22,25,27)/t11-/m1/s1.
What are the key properties of methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate has a molecular weight of 420.49 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 9309896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).